3-amino-N-[4-[4-(1-azabicyclo[2.2.2]octane-4-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide

C25H37F2N9O3 — CID 129134039

About 3-amino-N-[4-[4-(1-azabicyclo[2.2.2]octane-4-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide

3-amino-N-[4-[4-(1-azabicyclo[2.2.2]octane-4-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide (PubChem CID 129134039) has the molecular formula C25H37F2N9O3 and a molecular weight of 549.63 g/mol. Its IUPAC name is 3-amino-N-[4-[4-(1-azabicyclo[2.2.2]octane-4-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide.

Molecular Properties

• Compound Name: 3-amino-N-[4-[4-(1-azabicyclo[2.2.2]octane-4-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
• PubChem CID: 129134039
• Molecular Formula: C25H37F2N9O3
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.30
• IUPAC Name: 3-amino-N-[4-[4-(1-azabicyclo[2.2.2]octane-4-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide
• SMILES: CN1CC(F)CNC1C(C(=O)Nc1cncc(F)c1N1CCN(C(=O)C23CCN(CC2)CC3)CC1)C(N)N=O
• InChI: InChI=1S/C25H37F2N9O3/c1-33-15-16(26)12-30-22(33)19(21(28)32-39)23(37)31-18-14-29-13-17(27)20(18)35-8-10-36(11-9-35)24(38)25-2-5-34(6-3-25)7-4-25/h13-14,16,19,21-22,30H,2-12,15,28H2,1H3,(H,31,37)
• InChIKey: HSVACTDZXPESFU-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 139.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[4-(1-azabicyclo[2.2.2]octane-4-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?

The IUPAC name of 3-amino-N-[4-[4-(1-azabicyclo[2.2.2]octane-4-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide (CID 129134039) is 3-amino-N-[4-[4-(1-azabicyclo[2.2.2]octane-4-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide.

What is the SMILES notation for 3-amino-N-[4-[4-(1-azabicyclo[2.2.2]octane-4-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?

The canonical SMILES for 3-amino-N-[4-[4-(1-azabicyclo[2.2.2]octane-4-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide is CN1CC(F)CNC1C(C(=O)Nc1cncc(F)c1N1CCN(C(=O)C23CCN(CC2)CC3)CC1)C(N)N=O.

What is the InChIKey of 3-amino-N-[4-[4-(1-azabicyclo[2.2.2]octane-4-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?

The InChIKey is HSVACTDZXPESFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F2N9O3/c1-33-15-16(26)12-30-22(33)19(21(28)32-39)23(37)31-18-14-29-13-17(27)20(18)35-8-10-36(11-9-35)24(38)25-2-5-34(6-3-25)7-4-25/h13-14,16,19,21-22,30H,2-12,15,28H2,1H3,(H,31,37).

What are the key properties of 3-amino-N-[4-[4-(1-azabicyclo[2.2.2]octane-4-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide?

3-amino-N-[4-[4-(1-azabicyclo[2.2.2]octane-4-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide has a molecular weight of 549.63 g/mol, XLogP of 0.16, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[4-[4-(1-azabicyclo[2.2.2]octane-4-carbonyl)piperazin-1-yl]-5-fluoro-3-pyridinyl]-2-(5-fluoro-1-methyl-1,3-diazinan-2-yl)-3-nitrosopropanamide is sourced from PubChem (CID 129134039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).